1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-acetyl-3-methylthiophene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C8H8O3S/c1-4-3-6(5(2)9)12-7(4)8(10)11/h3H,1-2H3,(H,10,11)

2.1.3 InChI Key

NMFBICHGSYVXRA-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2758907-91-2

2. 5-acetyl-3-methyl-2-thiophenecarboxylic Acid

3. Schembl16334956

4. 5-acetyl-3-methylthiophene-2-carboxylic Acid

2.3 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₈H₈O₃S
Molecular Weight	184.21 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	82.6
Heavy Atom Count	12
Formal Charge	0
Complexity	214
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 2758907-91-2